scholarly journals The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

2016 ◽  
Vol 145 (9) ◽  
pp. 094503 ◽  
Author(s):  
Olga Alcaraz ◽  
Joaquim Trullàs ◽  
Shuta Tahara ◽  
Yukinobu Kawakita ◽  
Shin’ichi Takeda
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Diffraction Data ◽  
High Energy ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
Monte Carlo Modeling ◽  
X Ray

scholarly journals Reverse Monte Carlo modeling of the neutron and X-ray diffraction data for new chalcogenide Ge–Sb–S(Se)–Te glasses

2013 ◽  
Vol 74 (10) ◽  
pp. 1355-1362 ◽  
Author(s):  
M. Fabian ◽  
E. Svab ◽  
V. Pamukchieva ◽  
A. Szekeres ◽  
K. Todorova ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Diffraction Data ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
Monte Carlo Modeling ◽  
X Ray

3-D Structure of Nanosized Catalysts by High-Energy X-ray Diffraction and Reverse Monte Carlo Simulations:  Study of Ru

2007 ◽  
Vol 111 (49) ◽  
pp. 18214-18219 ◽  
Author(s):  
N. Bedford ◽  
C. Dablemont ◽  
G. Viau ◽  
P. Chupas ◽  
V. Petkov
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
High Energy ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nanosized Catalysts

Structure of Zinc Phosphate Glasses of 75 and 80 mole% ZnO Content Studied by X-Ray Diffraction and Reverse Monte Carlo Simulations

2005 ◽  
Vol 60 (7) ◽  
pp. 517-526 ◽  
Author(s):  
Uwe Hoppe ◽  
Yanko Dimitriev ◽  
Pal Jóvári
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
High Energy ◽  
Phosphate Glasses ◽  
Strong Increase ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
X Ray ◽  
Coordination Numbers ◽  
Q Factors

X-Ray diffraction, using high-energy photons from a synchrotron, was used to extend the investigation of (ZnO)x(P2O5)1−x glasses to samples of ZnO content close to x = 0.8 which were obtained by roller-quenching. The isolated PO4 tetrahedra are surrounded by ZnOn polyhedra, where Zn−O coordination numbers of ∼ 4.5 are determined. The small increase of NZnO from ∼ 4 at metaphosphate composition (x = 0.5) to ∼ 4.5 is not sufficient to explain the strong increase of the packing density beyond the minimum at x = 0.5. The medium-range order was analyzed on the basis of partial SPP(Q) and SZnZn(Q) factors obtained from Reverse Monte Carlo simulations of glasses with 0 ≤ x ≤ 0.8. The positions of the first peaks in these factors, the number densities of P and Zn atoms and knowledge of definite P-P and Zn-Zn distances were used to check the applicability of simple models such as the dense packing of uniform P- and Zn-centered spherical environments for glasses with x=0.8 and 0.5, the packing of corrugated sheets for vitreous P2O5 and the packing of phosphate chains for Zn metaphosphate glass.

scholarly journals Structural analysis of WO3-TeO2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES

2018 ◽  
Vol 495 ◽  
pp. 27-34 ◽  
Author(s):  
Atul Khanna ◽  
Margit Fábián ◽  
Hirdesh ◽  
P.S.R. Krishna ◽  
Christopher J. Benmore ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Structural Analysis ◽  
Monte Carlo Simulations ◽  
High Energy ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Structure of levitated Si-Ge melts studied by high-energy x-ray diffraction in combination with reverse Monte Carlo simulations

2021 ◽  
Author(s):  
Irina Pozdnyakova ◽  
Oleksandr Roik ◽  
James W E Drewitt ◽  
Alekei Bytchkov ◽  
Florian Kargl ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
High Energy ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
X Ray
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